PC-Compound ::= { id { id cid 52949478 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, element { s, o, o, o, o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 4, 5, 5, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 23, 24, 24, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 2, 3, 15, 26, 23, 25, 48, 25, 8, 10, 9, 11, 12, 16, 13, 14, 17, 23, 14, 25, 18, 19, 32, 20, 21, 22, 33, 22, 34, 20, 35, 21, 36, 37, 38, 39, 24, 27, 28, 40, 41, 42, 29, 43, 30, 44, 31, 45, 31, 46, 47 }, order { double, double, single, single, double, single, single, double, single, double, double, single, single, single, single, single, double, single, double, single, double, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { -60592, 10, -4 }, { -69005, 10, -4 }, { -63128, 10, -4 }, { 20878, 10, -4 }, { 11317, 10, -4 }, { 24697, 10, -4 }, { 537, 10, -3 }, { 18434, 10, -4 }, { 23022, 10, -4 }, { -3457, 10, -4 }, { 27856, 10, -4 }, { 13543, 10, -4 }, { -17253, 10, -4 }, { 74, 10, -4 }, { -43909, 10, -4 }, { 36734, 10, -4 }, { 41488, 10, -4 }, { -26641, 10, -4 }, { -21194, 10, -4 }, { -39969, 10, -4 }, { -34522, 10, -4 }, { 45936, 10, -4 }, { 2372, 10, -3 }, { 22739, 10, -4 }, { 17192, 10, -4 }, { -61542, 10, -4 }, { 18732, 10, -4 }, { 25832, 10, -4 }, { 17819, 10, -4 }, { 24917, 10, -4 }, { 20913, 10, -4 }, { -7383, 10, -4 }, { 40568, 10, -4 }, { 48713, 10, -4 }, { -23764, 10, -4 }, { -1402, 10, -3 }, { -471, 10, -2 }, { -37352, 10, -4 }, { 56521, 10, -4 }, { -71812, 10, -4 }, { -54736, 10, -4 }, { -58865, 10, -4 }, { 16265, 10, -4 }, { 28978, 10, -4 }, { 14699, 10, -4 }, { 27321, 10, -4 }, { 202, 10, -2 }, { 13806, 10, -4 } }, y { { -5033, 10, -4 }, { 6143, 10, -4 }, { -11765, 10, -4 }, { -18867, 10, -4 }, { 517, 10, -2 }, { 45128, 10, -4 }, { 3159, 10, -4 }, { 64, 10, -2 }, { 19225, 10, -4 }, { 12596, 10, -4 }, { -3013, 10, -4 }, { 28703, 10, -4 }, { 8345, 10, -4 }, { 25395, 10, -4 }, { 119, 10, -4 }, { 22263, 10, -4 }, { 5, 10, -4 }, { 14966, 10, -4 }, { -2389, 10, -4 }, { 10853, 10, -4 }, { -6502, 10, -4 }, { 12657, 10, -4 }, { -16446, 10, -4 }, { -27648, 10, -4 }, { 42258, 10, -4 }, { -17193, 10, -4 }, { -40315, 10, -4 }, { -25452, 10, -4 }, { -50786, 10, -4 }, { -35921, 10, -4 }, { -48588, 10, -4 }, { 326, 10, -2 }, { 32073, 10, -4 }, { -7461, 10, -4 }, { 23311, 10, -4 }, { -7665, 10, -4 }, { 161, 10, -2 }, { -14927, 10, -4 }, { 15045, 10, -4 }, { -20883, 10, -4 }, { -25402, 10, -4 }, { -12502, 10, -4 }, { -42295, 10, -4 }, { -15744, 10, -4 }, { -6065, 10, -3 }, { -34214, 10, -4 }, { -56739, 10, -4 }, { 60783, 10, -4 } }, z { { -349, 10, -4 }, { 3709, 10, -4 }, { -13007, 10, -4 }, { 2411, 10, -3 }, { 389, 10, -4 }, { -16771, 10, -4 }, { 3992, 10, -4 }, { 4337, 10, -4 }, { 668, 10, -4 }, { -11, 10, -4 }, { 8395, 10, -4 }, { -3418, 10, -4 }, { -97, 10, -4 }, { -3783, 10, -4 }, { -25, 10, -3 }, { 1148, 10, -4 }, { 8872, 10, -4 }, { 7815, 10, -4 }, { -8086, 10, -4 }, { 7739, 10, -4 }, { -8163, 10, -4 }, { 5245, 10, -4 }, { 12311, 10, -4 }, { 2511, 10, -4 }, { -7428, 10, -4 }, { 12597, 10, -4 }, { 6762, 10, -4 }, { -10911, 10, -4 }, { -241, 10, -3 }, { -20084, 10, -4 }, { -15833, 10, -4 }, { -7018, 10, -4 }, { -1511, 10, -4 }, { 12073, 10, -4 }, { 14169, 10, -4 }, { -14329, 10, -4 }, { 14035, 10, -4 }, { -14411, 10, -4 }, { 5627, 10, -4 }, { 13032, 10, -4 }, { 10262, 10, -4 }, { 22083, 10, -4 }, { 17157, 10, -4 }, { -14619, 10, -4 }, { 896, 10, -4 }, { -30537, 10, -4 }, { -22975, 10, -4 }, { -2358, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0327F1E600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1033651, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 55932, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value slist { "10554248 39 18409456899873599245", "10928967 22 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18411144640862036920", "20775438 99 17476401586186295196", "20775530 9 17826244165594122278", "21133410 58 18268450069677141215", "21197605 99 17983005649230215123", "21344244 181 18189035557284482446", "22033318 11 17755546642772439009", "2255824 54 18341051809383367320", "23559900 14 18341338790866601273", "239999 70 18343301452885690771", "25222932 49 17917157108859957635", "255183 313 18045815367326012578", "3117164 225 17900808659787482545", "3178227 256 18200029530378664240", "38695281 34 18194966244925323300", "394071 54 18410288125730861835", "4144715 1 18271798069666700689", "5309563 4 18338518667815559334", "613672 6 18051996971446334287", "7399639 24 18119268366062661704" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60749, 10, -2 }, { 1152, 10, -2 }, { 688, 10, -2 }, { 142, 10, -2 }, { 2689, 10, -2 }, { 143, 10, -2 }, { -4, 10, -2 }, { 356, 10, -2 }, { 133, 10, -2 }, { -974, 10, -2 }, { -294, 10, -2 }, { -66, 10, -2 }, { 96, 10, -2 }, { 15, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1343561, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3271, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 2, 18, 16, 9, 8, 17, 5, 10, 15, 12, 7, 11, 6, 14, 13, 3, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "43", "1 1.2", "10 0.31", "11 0.09", "12 0.09", "14 -0.15", "15 -0.01", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.65", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.4", "24 0.09", "25 0.63", "26 0.11", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.65", "30 -0.15", "31 -0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.5", "5 -0.65", "6 -0.57", "7 -0.62", "8 0.31" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "3 5 6 25 anion", "6 13 15 18 19 20 21 rings", "6 24 27 28 29 30 31 rings", "6 7 8 9 10 12 14 rings", "6 8 9 11 16 17 22 rings" } } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }